N-benzyl-N-(cyclopropylmethyl)-5-[(isoquinolin-5-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 652639
• 分子式: C25H23N3O3
• 平均质量: 413.46842
• 单一同位素质量: 413.17394161
• SMILES: c1(noc(c1)COc1c2c(cncc2)ccc1)C(=O)N(CC1CC1)Cc1ccccc1
• Canonical SMILES: O=C(N(Cc1ccccc1)CC1CC1)c1noc(c1)COc1cccc2c1ccnc2
• InChI: InChI=1S/C25H23N3O3/c29-25(28(16-19-9-10-19)15-18-5-2-1-3-6-18)23-13-21(31-27-23)17-30-24-8-4-7-20-14-26-12-11-22(20)24/h1-8,11-14,19H,9-10,15-17H2
• InChIKey: JWWSVXSEZLNJPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-(cyclopropylmethyl)-5-[(isoquinolin-5-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-benzyl-N-(cyclopropylmethyl)-5-[(isoquinolin-5-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-benzyl-N-(cyclopropylmethyl)-5-[(5-isoquinolinyloxy)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.743349
• LogD (pH = 7.4): 3.7847311
• Log P: 3.7852917
• 摩尔折射率: 117.801 cm^3
• 极化性: 45.944683 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.0
• LOG S: -4.92
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 8